CID 102403045

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3,5,6-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C31H28O16
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C31H28O16/c1-43-17-6-4-13(9-16(17)34)30-28(41)26(39)22-18(45-30)10-19(23(36)25(22)38)46-31-29(42)27(40)24(37)20(47-31)11-44-21(35)7-3-12-2-5-14(32)15(33)8-12/h2-10,20,24,27,29,31-34,36-38,40-42H,11H2,1H3/b7-3+/t20-,24-,27+,29-,31-/m1/s1
InChIKey
VOLQPULSOMKKEF-JHCQQDQRSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,6-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.13776 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.14504 242.6
[M+Na]+ 679.12698 248.4
[M-H]- 655.13048 241.1
[M+NH4]+ 674.17158 245.2
[M+K]+ 695.10092 240.8
[M+H-H2O]+ 639.13502 232.4
[M+HCOO]- 701.13596 246.9
[M+CH3COO]- 715.15161 250.8
[M+Na-2H]- 677.11243 265.0
[M]+ 656.13721 257.5
[M]- 656.13831 257.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.